Compound Detail
CHEMBL3961053
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O=C(NO)C1CCN(CCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)CC1
Basic Information
| ChEMBL ID | CHEMBL3961053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFQVERAALUPSOG-OWOJBTEDSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
545.6
MW (Da)
4.09
ALogP
9
HBA
3
HBD
118.1
PSA (Ų)
0.25
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 9.01 | 9.01 | 1.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.05 | 6.05 | 899.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.92 | 5.68 | 1200.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 0.97 | nM | 9.01 | Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]AT... | 27541357 |
| Histone deacetylase 6 | IC50 | = | 899.0 | nM | 6.05 | Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 12... | 27541357 |
| NON-PROTEIN TARGET | IC50 | = | 1200.0 | nM | 5.92 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 27541357 |
| NON-PROTEIN TARGET | IC50 | = | 1680.0 | nM | 5.78 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 27541357 |
| NON-PROTEIN TARGET | IC50 | = | 2790.0 | nM | 5.55 | Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay | 27541357 |
| NON-PROTEIN TARGET | IC50 | = | 3410.0 | nM | 5.47 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... | 27541357 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27541357 | 10.1021/acs.jmedchem.6b00157 | NON-PROTEIN TARGET | 4 |
| 27541357 | 10.1021/acs.jmedchem.6b00157 | Histone deacetylase 1 | 1 |
| 27541357 | 10.1021/acs.jmedchem.6b00157 | Tyrosine-protein kinase JAK2 | 1 |
| 27541357 | 10.1021/acs.jmedchem.6b00157 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine